2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

C19H18ClNO5S — CID 87622624

IUPAC2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1cccc([C@@H]2O[C@@H](CC(=O)O)C(=S)Nc3cccc(Cl)c32)c1OC
InChIInChI=1S/C19H18ClNO5S/c1-24-13-8-3-5-10(17(13)25-2)18-16-11(20)6-4-7-12(16)21-19(27)14(26-18)9-15(22)23/h3-8,14,18H,9H2,1-2H3,(H,21,27)(H,22,23)/t14-,18-/m0/s1
InChIKeyWCMDGZKLWMXETI-KSSFIOAISA-N
MW407.88 g/mol
LogP4.06
Rot. Bonds5

About 2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 87622624) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID87622624
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1cccc([C@@H]2O[C@@H](CC(=O)O)C(=S)Nc3cccc(Cl)c32)c1OC
InChIInChI=1S/C19H18ClNO5S/c1-24-13-8-3-5-10(17(13)25-2)18-16-11(20)6-4-7-12(16)21-19(27)14(26-18)9-15(22)23/h3-8,14,18H,9H2,1-2H3,(H,21,27)(H,22,23)/t14-,18-/m0/s1
InChIKeyWCMDGZKLWMXETI-KSSFIOAISA-N
XLogP4.06
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[9-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623106
2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623717
2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87622342
2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68917332
2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623798
2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68925077
2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921458
2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 87623237
2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 69155748
2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 70036534
2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920889
2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920895

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (CID 87622624) is 2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is COc1cccc([C@@H]2O[C@@H](CC(=O)O)C(=S)Nc3cccc(Cl)c32)c1OC.
What is the InChIKey of 2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is WCMDGZKLWMXETI-KSSFIOAISA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-24-13-8-3-5-10(17(13)25-2)18-16-11(20)6-4-7-12(16)21-19(27)14(26-18)9-15(22)23/h3-8,14,18H,9H2,1-2H3,(H,21,27)(H,22,23)/t14-,18-/m0/s1.
What are the key properties of 2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 407.88 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 87622624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).